Unexpected elastic isotropy in a black phosphorene/TiC2 van der Waals heterostructure with flexible Li-ion battery anode applications

查看全文 作　　者：Qiong [1,2]Peng;Kangming [1,2]Hu;Baisheng [1,2,3]Sa;Jian [3]Zhou;Bo [1,2]Wu;Xianhua [4]Hou;Zhimei [3]Sun

机构地区：[1]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Euzhou University, Fuzhou 3S0100, China;[2]Key Laboratory of Eco-Materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou 350 I00, China;[3]School of Materials Science and Engineering, and Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing 100191, China;[4]Guangdong Engineering Technology Research Center of Efficient Green Energy and Environmental Protection Materials, School ofPhysics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China

出　　处：《Nano Research》索引2017年第10卷第9期,共15页

摘　　要：Recently, flexible electrodes with biaxial/omnidirectional stretchability haveattracted significant attention. However, most existing pliable electrode materialscan be only stretched in one direction. In this work, an unexpected isotropic vander Waals (vdW) heterostructure is proposed, based on the assembly of two-dimensional crystals of anisotropic black phosphorene (BP) and transition metalcarbide (TIC2). Using vdW-corrected density functional theory calculations, theBPFFiC2 vdW heterostructure was predicted to have excellent structural andmechanical stability, superior electrical conductivity, omnidirectional flexibility,and a high Li storage capacity. We have unraveled the physical origin of theexcellent stability, as well as the Li adsorption preferences of the lithiatedheterostructure, based on a three-step analysis of the stability of the Li-adsorptionprocesses. In addition, the BP/TiC2 vdW heterostructure can also be applied asthe anode material for flexible Na-ion batteries because of its high Na storagecapacity and strong Na binding. However, compared with Na adsorption, thecapacity is higher, and the adsorption energy is more negative for Li adsorption.Our findings provide valuable insights into the exploration of a rich variety ofvdW heterostructures for next-generation flexible energy storage devices. 关键词：van der Waalsheterostructure OMNIDIRECTIONAL stretchability Li adsorption FLEXIBLE ANODE first-prindples calculations

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Unexpected elastic isotropy in a black phosphorene/TiC2 van der Waals heterostructure with flexible Li-ion battery anode applications

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